1-Benzyl-1H-imidazole-5-carboxaldehyde

Base Information

• Chemical Name: 1-Benzyl-1H-imidazole-5-carboxaldehyde
• CAS No.: 85102-99-4
• Molecular Formula: C11H10 N2 O
• Molecular Weight: 186.213
• Hs Code.: 2933290090
• European Community (EC) Number: 813-383-1
• DSSTox Substance ID: DTXSID80378299
• Nikkaji Number: J1.286.674G
• Wikidata: Q72441374
• ChEMBL ID: CHEMBL191540
• Mol file: 85102-99-4.mol

Synonyms:85102-99-4;1-Benzyl-1H-imidazole-5-carboxaldehyde;1-benzyl-1H-imidazole-5-carbaldehyde;3-benzylimidazole-4-carbaldehyde;3-Benzyl-3H-imidazole-4-carbaldehyde;3-Benzyl-3H-imidazole-4-carboxaldehyde;1-benzyl-5-imidazole aldehyde;CHEMBL191540;SCHEMBL1757759;1-benzyl-5-imidazolecarbaldehyde;DTXSID80378299;1-benzyl-5-imidazole carbaldehyde;QONDAZCJAPQGRX-UHFFFAOYSA-N;MFCD02179539;AKOS000302803;PB14288;4-(5-Formylimidazol-1-ylmethyl)benzene;AS-62750;CS-0053923;FT-0641992;P10221;EN300-1173897;1-Benzyl-1H-imidazole-5-carboxaldehyde, AldrichCPR;Q-103118;Z1201621646

Chemical Property of 1-Benzyl-1H-imidazole-5-carboxaldehyde

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 46-49°C
• Refractive Index: 1.592
• Boiling Point: 383.7 °C at 760 mmHg
• PKA: 3.65±0.13(Predicted)
• Flash Point: 185.8 °C
• PSA: 34.89000
• Density: 1.12 g/cm³
• LogP: 1.74390
• Storage Temp.: Keep Cold
• Solubility.: DCM
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 186.079312947
• Heavy Atom Count: 14
• Complexity: 190

Purity/Quality:

97% ^*data from raw suppliers

3-Benzyl-3H-imidazole-4-carboxaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-36-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN2C=NC=C2C=O
• Uses: 3-Benzyl-3H-imidazole-4-carboxaldehyde is an constituent in the synthesis of Fadolmidine (F101040), a novel α2-adrenoceptor (α2-AR) agonist that exhibits antinociception properties.

Technology Process of 1-Benzyl-1H-imidazole-5-carboxaldehyde

There total 20 articles about 1-Benzyl-1H-imidazole-5-carboxaldehyde which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 85.0%

1-Benzyl-5-(2-phenylethenyl)-1H-imidazole (160999-35-9) → 1-benzyl-1H-imidazole-5-carboxaldehyde (85102-99-4)

Guidance literature:

With sodium periodate; K₂S₂O₂(OH)4; In 1,4-dioxane; water; at 60 ℃; for 24h;

DOI:10.1002/recl.19941130603

Reference yield: 56.0%

benzyl triflate (17674-16-7) + (1-tritylimidazol-4-yl)carboxaldehyde (33016-47-6) → 1-benzyl-1H-imidazole-5-carboxaldehyde (85102-99-4)

Guidance literature:

In dichloromethane; at -78 - 20 ℃; for 2 - 2.41667h;

Reference yield: 35.4%

5-methyl-1-(phenylmethyl)imidazole (52726-21-3) → 1-benzyl-1H-imidazole-5-carboxaldehyde (85102-99-4)

Guidance literature:

With selenium(IV) oxide; In acetic acid; for 10h; Heating;

DOI:10.1016/S0040-4020(01)87289-6

upstream raw materials:

benzyl chloride

4⁽⁵⁾formylimidazole

5-methyl-1-(phenylmethyl)imidazole

1-Benzyl-5-(2-phenylethenyl)-1H-imidazole

Downstream raw materials:

1-benzyl-5-vinyl-1H-imidazole

1-benzyl-5-[4-(4-fluorophenyl)-1-hydroxybutyl]-1H-imidazole

(E/Z)-1-benzylimidazole-5-carbaldehyde oxime

4-[N-(1-benzyl-1H-imidazol-5-yl)methylamino]-2-phenylbenzoylmethionine methyl ester